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Chemical ID: 5749503
Chemical ID:
5749503
Name [?]:
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)-acetamide
SMILES [?]:
c1ccc(c(c1)OCc2nnc(n2C3CC3)SCC(=O)Nc4c(cccc4Cl)Cl)Cl
InChi [?]:
InChI=1/C20H17Cl3N4O2S/c21-13-4-1-2-7-16(13)29-10-17-25-26-20(27(17)12-8-9-12)30-11-18(28)24-19-14(22)5-3-6-15(19)23/h1-7,12H,8-11H2,(H,24,28)
InChi Info:
AuxInfo=1/1/N:2,1,25,3,24,26,6,15,16,8,18,14,4,23,27,5,9,19,22,12,30,29,28,21,10,11,13,20,7,17/E:(5,6)(8,9)(14,15)(22,23)/rA:30nCCCCCCOCCNNCNCCCSCCONCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;s14s15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17Cl3N4O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8348 |
Area: | 696.041 |
Solvation: | -4.56623 |
Coulombic: | -42.0222 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 483.799 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.62 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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